NaTmCO3F2

Alexandria ALEX

Alex-ID: agm010867007 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

NaTmCO3F2

Alex-ID

agm010867007

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

403.07

Å³

晶胞参数 a

6.2872

晶胞参数 b

6.9436

晶胞参数 c

9.2328

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

NaTmCO3F2

4.00 · 12.5%

12.00 · 37.5%

8.00 · 25.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-3.1333

eV/atom

校正后总能量

-231.1856

原始总能量

-222.7581

电子结构

间接带隙

5.4699

直接带隙

5.5665

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD2E3_48_spg62

分解产物

NaTmCO3F2

计算时间

2024-08-25 16:19:55.262015

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010867007).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010867007
data_agm010867007
_cell_length_a     6.28720
_cell_length_b     6.94361
_cell_length_c     9.23282
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       403.06701
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Na1 Na 0.16927 0.75000 0.21787 1.00000
  Na2 Na 0.66927 0.75000 0.28213 1.00000
  Na3 Na 0.83073 0.25000 0.78213 1.00000
  Na4 Na 0.33073 0.25000 0.71787 1.00000
  Tm1 Tm 0.48988 0.25000 0.07700 1.00000
  Tm2 Tm 0.98988 0.25000 0.42300 1.00000
  Tm3 Tm 0.01012 0.75000 0.57700 1.00000
  Tm4 Tm 0.51012 0.75000 0.92300 1.00000
  C1 C 0.54159 0.25000 0.43790 1.00000
  C2 C 0.95841 0.75000 0.93790 1.00000
  C3 C 0.04159 0.25000 0.06210 1.00000
  C4 C 0.45841 0.75000 0.56210 1.00000
  O1 O 0.16903 0.25000 0.95160 1.00000
  O2 O 0.15973 0.75000 0.95565 1.00000
  O3 O 0.65973 0.75000 0.54435 1.00000
  O4 O 0.34027 0.25000 0.45565 1.00000
  O5 O 0.33097 0.75000 0.45160 1.00000
  O6 O 0.36797 0.75000 0.68990 1.00000
  O7 O 0.84027 0.25000 0.04435 1.00000
  O8 O 0.86797 0.75000 0.81010 1.00000
  O9 O 0.13203 0.25000 0.18990 1.00000
  O10 O 0.83097 0.75000 0.04840 1.00000
  O11 O 0.66903 0.25000 0.54840 1.00000
  O12 O 0.63203 0.25000 0.31010 1.00000
  F1 F 0.04361 0.44190 0.62832 1.00000
  F2 F 0.54361 0.05810 0.87168 1.00000
  F3 F 0.04361 0.05810 0.62832 1.00000
  F4 F 0.45639 0.94190 0.12832 1.00000
  F5 F 0.54361 0.44190 0.87168 1.00000
  F6 F 0.95639 0.94190 0.37168 1.00000
  F7 F 0.45639 0.55810 0.12832 1.00000
  F8 F 0.95639 0.55810 0.37168 1.00000

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